Molecule card · MolClass #24810
C224-4213
C224-4213: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.
1 source records · 0 model builds with saved results
Explore classification modelsStructure and identifiers
- Imported compound names
- C224-4213Compound aggregation · compound_name
- MolClass ID
- 24810
- InChIKey
- AGYZOZNGCIAAIT-UHFFFAOYSA-N
- Canonical SMILES
- CCc1ccc(cc1)NC(=O)CCS(=O)(=O)c2ccc(Br)s2
- Standard InChI
- InChI=1S/C15H16BrNO3S2/c1-2-11-3-5-12(6-4-11)17-14(18)9-10-22(19,20)15-8-7-13(16)21-15/h3-8H,2,9-10H2,1H3,(H,17,18)
- Stored Murcko scaffold
- s1cccc1SCC[CH]Nc2ccccc2
Registry normalization: MIGRATED_RAW. A registry entry does not establish drug approval or clinical use.
Molecules with the same Murcko scaffold
Exact matches to the stored ring-and-linker framework. Sharing a scaffold does not by itself establish activity or applicability to a model.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 99.86 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 402.329 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.76
- CDK 2.12 · 2026-08-19
Saved model predictions
Computational predictions, not experimental measurements or clinical guidance. Results depend on the model build; applicability indicates similarity to its training chemistry.
No saved predictions yet. Explore classification models to choose a prediction.
Source datasets
Dataset registrations and identifiers stored in MolClass.
Compound aggregation
Dataset #16 · C224-4213